N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide

C12H12F3N3O — CID 156708262

IUPACN-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
SMILESO=C(NCCCC(F)(F)F)n1cnc2ccccc21
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)6-3-7-16-11(19)18-8-17-9-4-1-2-5-10(9)18/h1-2,4-5,8H,3,6-7H2,(H,16,19)
InChIKeyWIBBJDQSCQWWPR-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.94
Rot. Bonds3

About N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide

N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide (PubChem CID 156708262) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
PubChem CID156708262
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
SMILESO=C(NCCCC(F)(F)F)n1cnc2ccccc21
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)6-3-7-16-11(19)18-8-17-9-4-1-2-5-10(9)18/h1-2,4-5,8H,3,6-7H2,(H,16,19)
InChIKeyWIBBJDQSCQWWPR-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-phenylbenzimidazole-1-carboxamide
CID 13125705
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide
CID 156708431
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 164747509
N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
CID 2830734
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
CID 3845970
bromomethyl benzimidazole-1-carboxylate
CID 135347541
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide (CID 156708262) is N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide is O=C(NCCCC(F)(F)F)n1cnc2ccccc21.
What is the InChIKey of N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The InChIKey is WIBBJDQSCQWWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)6-3-7-16-11(19)18-8-17-9-4-1-2-5-10(9)18/h1-2,4-5,8H,3,6-7H2,(H,16,19).
What are the key properties of N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 156708262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).